4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase ID: 384691
• Molecular Formular: C17H26F2N2O
• Molecular Mass: 312.3979464
• Monoisotopic Mass: 312.2013199
• SMILES: c1(c(c(ccc1OC)F)F)CN1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C17H26F2N2O/c1-5-13-10-20(8-9-21(13)12(2)3)11-14-16(22-4)7-6-15(18)17(14)19/h6-7,12-13H,5,8-11H2,1-4H3
• InChIKey: MRRWUMWQAUSDCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC Traditional name: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-ethyl-1-isopropylpiperazine
• Synonyms: 4-(2,3-difluoro-6-methoxybenzyl)-2-ethyl-1-isopropylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45849445
• LogD (pH = 7.4): 2.0987122
• Log P: 3.6019752
• Molar Refractivity: 85.657 cm^3
• Polarizability: 32.900833 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -2.93
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5